Since current technologies for capturing CO2 to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO2 reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO2 capture applications through a reversible chemical transformation. By combining thermodynamic database ...

Thermodynamic length is a path function that generalizes the notion of length to the surface of thermodynamic states. Here, we show how to measure thermodynamic length in far-from-equilibrium experiments using the work fluctuation relations. For these microscopic systems, it proves necessary to define the thermodynamic length in terms of the Fisher information. Consequently, the thermodynamic l...

the purpose of this paper is multi-objective optimization of refrigeration cycle by optimization of all components of the cycle contains heat exchangers, air condenser, evaporator and super-heater. studied refrigeration cycle is compression refrigeration cycle of unit 132 third refineries in south pars that provide chilled water for cooling refinery equipment's. cycle will be performed by ...

in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

abstract: numerical weather forecasting models are used for forecasting and dynamic conditions analysis of atmosphere phenomena in recent years. this research investigates dynamic and thermodynamic conditions in heavier precipitation events in different synoptic patterns in the southern coasts of caspian sea using wrf model. database precipitation events were formed. super heavy and heavy preci...

Recent studies show the Earth’s core may contain more magnesium (Mg) than previously thought, with perhaps up to 6 wt% in the early core and ∼1wt% still existing now. The Mg partitioning between liquid and solid iron (Fe) under the relevant conditions is needed, therefore, in order to establish whether the presence of magnesium will have an effect on core properties, particularly those of the i...

In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck-Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful consideration of ligand protonation and tautomer state. Finally, promising results comparing AMBER...

Bayesian inference is intractable for many interesting models, making deterministic algorithms for approximate inference highly desirable. Unlike stochastic methods, which are exact in the limit, the accuracy of these approaches cannot be reasonably judged. In this paper we show how low order perturbation corrections to an expectation-consistent (EC) approximation can provide the necessary tool...

Smart surfaces of biobased materials: IV. Dynamic surface effects in films of F-containing cellulose esters Ulrike Becker and Wolfgang Glasser Biobased Materials/Recycling Center, and Department of Wood Science and Forest Products Virginia Tech, Blacksburg, VA Abstract: Dynamic surface phenomena were examined in films of fluorine (F)-containing cellulose derivatives. The derivatives were either...